N-methyl-5-[(methylsulfanyl)methyl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 848288
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(C(=O)N(Cc2noc(c2)C(C)C)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C15H20N2O3S/c1-10(2)14-7-11(16-20-14)8-17(3)15(18)13-6-5-12(19-13)9-21-4/h5-7,10H,8-9H2,1-4H3
• InChIKey: YSNLBYWZVXDPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2241533
• LogD (pH = 7.4): 2.2241542
• Log P: 2.2241542
• 摩尔折射率: 84.5254 cm^3
• 极化性: 31.51804 Å^3
• 极化表面积: 59.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.03
• 极化表面积: 59.48 Å^2